CID 362246

Nsc625850

Structural Information

Molecular Formula
C31H28N8O4
SMILES
C1=CC=C(C=C1)C(=O)CC2=NC3=NN=C(N3C2=O)CCCCCCCC4=NN=C5N4C(=O)C(=N5)CC(=O)C6=CC=CC=C6
InChI
InChI=1S/C31H28N8O4/c40-24(20-12-6-4-7-13-20)18-22-28(42)38-26(34-36-30(38)32-22)16-10-2-1-3-11-17-27-35-37-31-33-23(29(43)39(27)31)19-25(41)21-14-8-5-9-15-21/h4-9,12-15H,1-3,10-11,16-19H2
InChIKey
ZZSIXILZILTFBD-UHFFFAOYSA-N
Compound name
3-[7-(5-oxo-6-phenacylimidazo[2,1-c][1,2,4]triazol-3-yl)heptyl]-6-phenacylimidazo[2,1-c][1,2,4]triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2233 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.23058 230.5
[M+Na]+ 599.21252 237.6
[M-H]- 575.21602 238.9
[M+NH4]+ 594.25712 231.8
[M+K]+ 615.18646 231.2
[M+H-H2O]+ 559.22056 218.9
[M+HCOO]- 621.22150 243.9
[M+CH3COO]- 635.23715 236.0
[M+Na-2H]- 597.19797 221.7
[M]+ 576.22275 239.3
[M]- 576.22385 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.